Multiscale modeling of the solvation structure and thermodynamics of chemically modified nanocrystalline cellulose, 2010 TAPPI International Conference on Nanotechnology for the Forest Product Industry

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Nanocrystalline cellulose (NCC) is an abundant, renewable and biodegradable material with mechanical properties comparable to these of carbon fibres and nanotubes. Currently, the large-scale use of NCC in polymer and biocomoposite materials is limited due to its low solubility in non-polar solvents. The development of efficient methods for chemical modification of the NCC surface to tune up its dispersion properties could lead to increase in the large-scale industrial applications of NCC. The statistical-mechanical three-dimensional reference interaction site model (3D-RISM) theory of solvation, developed in our group,1 is employed to investigate the effects of chemical modifications on the solvation structure and properties of NCC in solvents of different polarity.